5-[(2S,4S,5R)-3,4,5-tribenzoyloxy-6-[bis(2-cyanoethoxy)phosphoryloxymethyl]oxan-2-yl]oxypentanoic acid

C38H39N2O14P — CID 121429508

IUPAC5-[(2S,4S,5R)-3,4,5-tribenzoyloxy-6-[bis(2-cyanoethoxy)phosphoryloxymethyl]oxan-2-yl]oxypentanoic acid
SMILESN#CCCOP(=O)(OCCC#N)OCC1O[C@H](OCCCCC(=O)O)C(OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C38H39N2O14P/c39-21-12-24-48-55(46,49-25-13-22-40)50-26-30-32(52-35(43)27-14-4-1-5-15-27)33(53-36(44)28-16-6-2-7-17-28)34(54-37(45)29-18-8-3-9-19-29)38(51-30)47-23-11-10-20-31(41)42/h1-9,14-19,30,32-34,38H,10-13,20,23-26H2,(H,41,42)/t30?,32-,33+,34?,38+/m1/s1
InChIKeyGAWZJUXLDLPDIC-VMOLXKHJSA-N
MW778.70 g/mol
LogP5.64
Rot. Bonds21

About 5-[(2S,4S,5R)-3,4,5-tribenzoyloxy-6-[bis(2-cyanoethoxy)phosphoryloxymethyl]oxan-2-yl]oxypentanoic acid

5-[(2S,4S,5R)-3,4,5-tribenzoyloxy-6-[bis(2-cyanoethoxy)phosphoryloxymethyl]oxan-2-yl]oxypentanoic acid (PubChem CID 121429508) has the molecular formula C38H39N2O14P and a molecular weight of 778.70 g/mol. Its IUPAC name is 5-[(2S,4S,5R)-3,4,5-tribenzoyloxy-6-[bis(2-cyanoethoxy)phosphoryloxymethyl]oxan-2-yl]oxypentanoic acid.

Molecular Properties

Compound Name5-[(2S,4S,5R)-3,4,5-tribenzoyloxy-6-[bis(2-cyanoethoxy)phosphoryloxymethyl]oxan-2-yl]oxypentanoic acid
PubChem CID121429508
Molecular FormulaC38H39N2O14P
Molecular Weight778.70 g/mol
Exact Mass778.21
IUPAC Name5-[(2S,4S,5R)-3,4,5-tribenzoyloxy-6-[bis(2-cyanoethoxy)phosphoryloxymethyl]oxan-2-yl]oxypentanoic acid
SMILESN#CCCOP(=O)(OCCC#N)OCC1O[C@H](OCCCCC(=O)O)C(OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C38H39N2O14P/c39-21-12-24-48-55(46,49-25-13-22-40)50-26-30-32(52-35(43)27-14-4-1-5-15-27)33(53-36(44)28-16-6-2-7-17-28)34(54-37(45)29-18-8-3-9-19-29)38(51-30)47-23-11-10-20-31(41)42/h1-9,14-19,30,32-34,38H,10-13,20,23-26H2,(H,41,42)/t30?,32-,33+,34?,38+/m1/s1
InChIKeyGAWZJUXLDLPDIC-VMOLXKHJSA-N
XLogP5.64
TPSA227.00 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500778.70
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4S,5S,6S)-4,5-dibenzoyloxy-2-(dimethoxyphosphoryloxymethyl)-6-[2-(phenylmethoxycarbonylamino)ethoxy]oxan-3-yl] benzoate
CID 11621933
9-[3-acetyloxy-6-[[3,5-dibenzoyloxy-6-(benzoyloxymethyl)-4-methyloxan-2-yl]oxymethyl]-5-hydroxy-4-[3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxynonanoic acid
CID 90392181
[(3R,6S)-6-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 154009227
[(2R,3R,4R,5R)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate
CID 163335544
[(2S,3S,4R,5S,6S)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate
CID 124523751
[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[8-[tert-butyl(diphenyl)silyl]oxyoctoxy]oxan-2-yl]methyl benzoate
CID 71814070
[(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-bis(phenylmethoxy)phosphoryloxyoxan-2-yl]methyl benzoate
CID 170416016
[(2R,3R,4S,5S,6S)-6-(3-azidopropoxy)-4,5-dibenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 71712501
[(2R,3S,4S,5R)-3,4,5-tribenzoyloxy-6-[2-(octadecanoylamino)ethoxy]oxan-2-yl]methyl benzoate
CID 90936285
[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-phosphonooxyoxan-2-yl]methyl benzoate
CID 170356830
[(2R,3R,4S,5S)-3,4,5-tribenzoyloxy-6-phosphonooxyoxan-2-yl]methyl benzoate
CID 101441942
(3,4,5-tribenzoyloxyoxolan-2-yl)methyl benzoate
CID 11979358

Frequently Asked Questions

What is the IUPAC name of 5-[(2S,4S,5R)-3,4,5-tribenzoyloxy-6-[bis(2-cyanoethoxy)phosphoryloxymethyl]oxan-2-yl]oxypentanoic acid?
The IUPAC name of 5-[(2S,4S,5R)-3,4,5-tribenzoyloxy-6-[bis(2-cyanoethoxy)phosphoryloxymethyl]oxan-2-yl]oxypentanoic acid (CID 121429508) is 5-[(2S,4S,5R)-3,4,5-tribenzoyloxy-6-[bis(2-cyanoethoxy)phosphoryloxymethyl]oxan-2-yl]oxypentanoic acid.
What is the SMILES notation for 5-[(2S,4S,5R)-3,4,5-tribenzoyloxy-6-[bis(2-cyanoethoxy)phosphoryloxymethyl]oxan-2-yl]oxypentanoic acid?
The canonical SMILES for 5-[(2S,4S,5R)-3,4,5-tribenzoyloxy-6-[bis(2-cyanoethoxy)phosphoryloxymethyl]oxan-2-yl]oxypentanoic acid is N#CCCOP(=O)(OCCC#N)OCC1O[C@H](OCCCCC(=O)O)C(OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of 5-[(2S,4S,5R)-3,4,5-tribenzoyloxy-6-[bis(2-cyanoethoxy)phosphoryloxymethyl]oxan-2-yl]oxypentanoic acid?
The InChIKey is GAWZJUXLDLPDIC-VMOLXKHJSA-N. The full InChI is InChI=1S/C38H39N2O14P/c39-21-12-24-48-55(46,49-25-13-22-40)50-26-30-32(52-35(43)27-14-4-1-5-15-27)33(53-36(44)28-16-6-2-7-17-28)34(54-37(45)29-18-8-3-9-19-29)38(51-30)47-23-11-10-20-31(41)42/h1-9,14-19,30,32-34,38H,10-13,20,23-26H2,(H,41,42)/t30?,32-,33+,34?,38+/m1/s1.
What are the key properties of 5-[(2S,4S,5R)-3,4,5-tribenzoyloxy-6-[bis(2-cyanoethoxy)phosphoryloxymethyl]oxan-2-yl]oxypentanoic acid?
5-[(2S,4S,5R)-3,4,5-tribenzoyloxy-6-[bis(2-cyanoethoxy)phosphoryloxymethyl]oxan-2-yl]oxypentanoic acid has a molecular weight of 778.70 g/mol, XLogP of 5.64, 21 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,4S,5R)-3,4,5-tribenzoyloxy-6-[bis(2-cyanoethoxy)phosphoryloxymethyl]oxan-2-yl]oxypentanoic acid is sourced from PubChem (CID 121429508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).